7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one

C29H29NO4 — CID 18721853

IUPAC7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one
SMILESCc1ccc(-c2c(Cc3ccc(OC4CCN(C)CC4)cc3)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C29H29NO4/c1-19-3-7-21(8-4-19)28-26(25-12-9-22(31)18-27(25)34-29(28)32)17-20-5-10-23(11-6-20)33-24-13-15-30(2)16-14-24/h3-12,18,24,31H,13-17H2,1-2H3
InChIKeyADSTWTMULBKBDN-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.54
Rot. Bonds5

About 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one

7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one (PubChem CID 18721853) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one
PubChem CID18721853
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one
SMILESCc1ccc(-c2c(Cc3ccc(OC4CCN(C)CC4)cc3)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C29H29NO4/c1-19-3-7-21(8-4-19)28-26(25-12-9-22(31)18-27(25)34-29(28)32)17-20-5-10-23(11-6-20)33-24-13-15-30(2)16-14-24/h3-12,18,24,31H,13-17H2,1-2H3
InChIKeyADSTWTMULBKBDN-UHFFFAOYSA-N
XLogP5.54
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
CID 22994356
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721837
3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 91504785
4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 90981102
4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 58882023
(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 46916593
7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721859
bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-4-methylphenyl)-7-hydroxychromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-5-methylphenyl)-7-hydroxychromen-2-one;4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2,6-dichloro-4-methylphenyl)-7-hydroxychromen-2-one;bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 158107046
7-hydroxy-3-methyl-4-[[4-(piperidin-1-ylmethoxy)phenyl]methyl]chromen-2-one
CID 18721849
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
[4-(1-methylpiperidin-4-yl)oxyphenyl]methanol
CID 84686879

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one (CID 18721853) is 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one is Cc1ccc(-c2c(Cc3ccc(OC4CCN(C)CC4)cc3)c3ccc(O)cc3oc2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one?
The InChIKey is ADSTWTMULBKBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-19-3-7-21(8-4-19)28-26(25-12-9-22(31)18-27(25)34-29(28)32)17-20-5-10-23(11-6-20)33-24-13-15-30(2)16-14-24/h3-12,18,24,31H,13-17H2,1-2H3.
What are the key properties of 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one?
7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one has a molecular weight of 455.55 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one is sourced from PubChem (CID 18721853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).